The Bridge - Issue 1, 2021 - 6

Feature

Oak Ridge National Laboratory Staff Mobilize to Combat Novel Coronavirus

Feature

Neutron Source and the High Flux Isotope Reactor
(DOE Office of Science user facilities), to support
research related to the COVID-19 pandemic (Figure
2). As part of the search for effective diagnostics
and therapies, rapid access has been awarded for
experiments to address necessary science and
technical questions identified by the COVID-19
research community.
" Our Rapid Access program for neutron research
at ORNL is designed to expedite outside user
experiments related to COVID-19-related research
and get them onto our beamlines in a matter of just
days, " said Hugh O'Neill of ORNL.
Credit: ORNL/Jill Hemman.

Oak Ridge National Laboratory Staff
Mobilize to Combat Novel Coronavirus
In the race to identify solutions to the
COVID-19 pandemic, researchers at the
Department of Energy's (DOE) Oak Ridge
National Laboratory (ORNL) are joining the
fight by applying expertise in computational
science, advanced manufacturing, data
science, and neutron science. ORNL is
providing remote access to its world-leading
supercomputing and neutron facilities for
researchers around the world to conduct
critical scientific studies on severe acute
respiratory syndrome coronavirus 2, or
SARS-CoV-2, the novel coronavirus that
causes COVID-19.

of the virus' structure and biology toward developing
targeted therapies and vaccines.
Researchers at ORNL and the University of Tennessee
have used Summit to identify small-molecule drug
compounds that might warrant further study. Dr.
Colleen Jonsson of the University of Tennessee Health
Science Center in Memphis directs one of the few
labs permitted to perform live virus tests and is testing
the efficacy of potential drugs from the ORNL list on
the novel coronavirus.

Computational science

ORNL researchers are also employing artificial
intelligence techniques to study the systems biology
and molecular mechanisms of the coronavirus; deliver
" self-driving " ventilators; model hospital infrastructure;
and mine past publications to advance understanding
of COVID-19 diagnosis, treatment, epidemiological
and management challenges, among other efforts.

ORNL's Summit, the nation's most powerful
supercomputer, is accelerating COVID-19-
related research through the new COVID-19 High
Performance Computing Consortium (Figure 1).
Several computing allocations are already running on
Summit aimed at improving scientists' understanding

" America's national labs are designed specifically to
tackle the world's most complex scientific challenges,
and our continued investments in high-performance
computing and cutting-edge data analysis have
proven critical in tackling this global pandemic, "
said ORNL's Gina Tourassi.

THE BRIDGE

Figure 1: ORNL enlists scientists to use world-class user facilities,
such as the Summit supercomputer, in the fight against COVID-19.
Credit: Carlos Jones/ORNL, U.S. Dept. of Energy.

Accelerating drug discovery
To better understand the virus's spread, ORNL
researchers have harnessed the power of
supercomputers to accurately model the spike protein
that binds the novel coronavirus to a human cell
receptor. These simulations also shed light on the
ligand molecules that can inhibit such binding and are
therefore promising guideposts for potential therapies.
An ultrafast quantum chemical modeling method
provides information about the critical electronic
interactions between protein and ligand chemicals,
going beyond classical models of such interactions
that are normally employed in computational drug
discovery workflows. The findings will enable accurate
predictions of the performance of currently available
inhibitors and inform the future development of
even more potent, novel inhibitor compounds,
demonstrating the effectiveness of quantum chemical
approaches in simulation for drug discovery.

Neutron research has the potential to yield vital
insights into the structure, dynamics, and function
of viral proteins and their complexes with RNA and
membranes-the components that enable viruses to
function and replicate-as well as how they interact
with potential antiviral inhibitors.
O'Neill leads an ORNL team that plans to study
SARS-CoV-2 proteins constructed from synthetic DNA.
The genes will be inserted into bacteria to produce
proteins of the virus, which will be studied using a
suite of neutron scattering instruments to gain a better
understanding of the structure and function of the
disease. Results will inform development of improved
methods for mitigating the virus.

" Quantum mechanics on supercomputers accelerates
computational COVID-19 drug discovery by accurately
describing inhibitor-virus protein interactions, " said
ORNL's Stephan Irle. ORNL's Quan Vuong also worked
on this research.

Neutron scattering
ORNL is also providing remote, rapid access to its
advanced neutron source facilities, the Spallation

Figure 2: ORNL neutron scattering scientists John Ankner (left) and Minh
Phan (right) preparing samples for the Spallation Neutron Source liquids
reflectometer. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy.

HKN.ORG

7
https://hkn.ieee.org/ https://hkn.ieee.org/
The Bridge - Issue 1, 2021

Table of Contents for the Digital Edition of The Bridge - Issue 1, 2021
